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	hartrees
Energy at 0K	-308.025598
Energy at 298.15K	-308.030306
HF Energy	-307.662628
Nuclear repulsion energy	298.377332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3313	3186	13.95
2	A₁	3253	3129	10.39
3	A₁	3230	3107	6.12
4	A₁	1812	1742	610.75
5	A₁	1559	1499	90.88
6	A₁	1482	1425	71.98
7	A₁	1397	1343	99.47
8	A₁	1214	1167	30.93
9	A₁	1066	1025	13.89
10	A₁	1025	986	8.32
11	A₁	943	907	12.43
12	A₁	880	846	39.56
13	A₁	486	467	0.09
14	A₂	882	849	0.00
15	A₂	874	841	0.00
16	A₂	688	662	0.00
17	A₂	586	564	0.00
18	A₂	208	200	0.00
19	B₁	871	837	0.02
20	B₁	740	712	92.94
21	B₁	680	654	55.93
22	B₁	624	601	8.99
23	B₁	427	411	8.73
24	B₁	140	135	7.10
25	B₂	3274	3149	5.96
26	B₂	3246	3122	19.82
27	B₂	3221	3098	1.61
28	B₂	1555	1495	2.50
29	B₂	1338	1287	0.82
30	B₂	1218	1171	2.22
31	B₂	1108	1065	12.54
32	B₂	1083	1042	9.09
33	B₂	933	897	8.47
34	B₂	828	797	1.76
35	B₂	492	474	0.64
36	B₂	146	140	1.68

Atom	y (Å)	z (Å)
C1	0.000	-0.048
C2	0.000	1.312
C3	0.669	2.581
C4	-0.669	2.581
C5	1.175	-0.913
C6	-1.175	-0.913
C7	0.729	-2.214
C8	-0.729	-2.214
H9	1.591	3.153
H10	-1.591	3.153
H11	2.207	-0.569
H12	-2.207	-0.569
H13	1.354	-3.104
H14	-1.354	-3.104

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3600	2.7130	2.7130	1.4587	1.4587	2.2849	2.2849	3.5742	3.5742	2.2677	2.2677	3.3429	3.3429
C2	1.3600		1.4348	1.4348	2.5157	2.5157	3.6000	3.6000	2.4328	2.4328	2.8999	2.8999	4.6192	4.6192
C3	2.7130	1.4348		1.3383	3.5301	3.9505	4.7951	4.9944	1.0843	2.3309	3.5057	4.2658	5.7266	6.0348
C4	2.7130	1.4348	1.3383		3.9505	3.5301	4.9944	4.7951	2.3309	1.0843	4.2658	3.5057	6.0348	5.7266
C5	1.4587	2.5157	3.5301	3.9505		2.3501	1.3755	2.3059	4.0864	4.9168	1.0875	3.3994	2.1991	3.3469
C6	1.4587	2.5157	3.9505	3.5301	2.3501		2.3059	1.3755	4.9168	4.0864	3.3994	1.0875	3.3469	2.1991
C7	2.2849	3.6000	4.7951	4.9944	1.3755	2.3059		1.4575	5.4351	5.8461	2.2111	3.3649	1.0884	2.2656
C8	2.2849	3.6000	4.9944	4.7951	2.3059	1.3755	1.4575		5.8461	5.4351	3.3649	2.2111	2.2656	1.0884
H9	3.5742	2.4328	1.0843	2.3309	4.0864	4.9168	5.4351	5.8461		3.1812	3.7726	5.3174	6.2614	6.9154
H10	3.5742	2.4328	2.3309	1.0843	4.9168	4.0864	5.8461	5.4351	3.1812		5.3174	3.7726	6.9154	6.2614
H11	2.2677	2.8999	3.5057	4.2658	1.0875	3.3994	2.2111	3.3649	3.7726	5.3174		4.4140	2.6745	4.3715
H12	2.2677	2.8999	4.2658	3.5057	3.3994	1.0875	3.3649	2.2111	5.3174	3.7726	4.4140		4.3715	2.6745
H13	3.3429	4.6192	5.7266	6.0348	2.1991	3.3469	1.0884	2.2656	6.2614	6.9154	2.6745	4.3715		2.7088
H14	3.3429	4.6192	6.0348	5.7266	3.3469	2.1991	2.2656	1.0884	6.9154	6.2614	4.3715	2.6745	2.7088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.203	C1	C2	C4	152.203
C1	C5	C7	107.409	C1	C5	H11	125.262
C1	C6	C8	107.409	C1	C6	H12	125.262
C2	C1	C5	126.340	C2	C1	C6	126.340
C2	C3	C4	62.203	C2	C3	H9	149.607
C2	C4	C3	62.203	C2	C4	H10	149.607
C3	C2	C4	55.595	C3	C4	H10	148.190
C4	C3	H9	148.190	C5	C1	C6	107.319
C5	C7	C8	108.931	C5	C7	H13	125.982
C6	C8	C7	108.931	C6	C8	H14	125.982
C7	C5	H11	127.329	C7	C8	H14	125.086
C8	C6	H12	127.329	C8	C7	H13	125.086

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C8H6 (Calicene)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)